return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H11N (Piperidine) 1A' NH equatorial

1910171554
InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2 INChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N

PBEPBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6395 1.3328 0.0000   -0.2025 0.6066 1.3328
H2 0.5802 2.4353 0.0000   -0.1837 0.5504 2.4353
H3 1.7167 1.0745 0.0000   -0.5435 1.6284 1.0745
C4 -0.0141 0.7519 1.2653   1.2047 0.3872 0.7519
C5 -0.0141 0.7519 -1.2653   -1.1958 -0.4140 0.7519
C6 -0.0141 -0.7821 -1.2129   -1.1460 -0.3974 -0.7821
C7 -0.0141 -0.7821 1.2129   1.1550 0.3706 -0.7821
N8 -0.7071 -1.2303 0.0000   0.2239 -0.6708 -1.2303
H9 -0.7668 -2.2527 0.0000   0.2428 -0.7274 -2.2527
H10 0.5133 1.0966 2.1720   1.8978 1.1746 1.0966
H11 0.5133 1.0966 -2.1720   -2.2228 -0.2007 1.0966
H12 -1.0604 1.1000 1.3368   1.6038 -0.5826 1.1000
H13 -1.0604 1.1000 -1.3368   -0.9323 -1.4291 1.1000
H14 1.0456 -1.1381 -1.2621   -1.5282 0.5922 -1.1381
H15 1.0456 -1.1381 1.2621   0.8661 1.3914 -1.1381
H16 -0.5378 -1.1980 -2.0912   -1.8134 -1.1723 -1.1980
H17 -0.5378 -1.1980 2.0912   2.1540 0.1519 -1.1980
Atom - Atom Distances (Å)
  C1 H2 H3 C4 C5 C6 C7 N8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.1041 1.1077 1.5381 1.5381 2.5241 2.5241 2.8953 3.8514 2.1885 2.1885 2.1750 2.1750 2.8041 2.8041 3.4877 3.4877
H2 1.1041 1.7729 2.1881 2.1881 3.4894 3.4894 3.8850 4.8777 2.5523 2.5523 2.5023 2.5023 3.8182 3.8182 4.3386 4.3386
H3 1.1077 1.7729 2.1681 2.1681 2.8131 2.8131 3.3447 4.1519 2.4832 2.4832 3.0822 3.0822 2.6342 2.6342 3.8237 3.8237
C4 1.5381 2.1881 2.1681 2.5306 2.9146 1.5349 2.4516 3.3459 1.1042 3.4946 1.1050 2.8261 3.3291 2.1668 3.9170 2.1814
C5 1.5381 2.1881 2.1681 2.5306 1.5349 2.9146 2.4516 3.3459 3.4946 1.1042 2.8261 1.1050 2.1668 3.3291 2.1814 3.9170
C6 2.5241 3.4894 2.8131 2.9146 1.5349 2.4258 1.4671 2.0495 3.9071 2.1743 3.3374 2.1570 1.1190 2.7158 1.1040 3.3712
C7 2.5241 3.4894 2.8131 1.5349 2.9146 2.4258 1.4671 2.0495 2.1743 3.9071 2.1570 3.3374 2.7158 1.1190 3.3712 1.1040
N8 2.8953 3.8850 3.3447 2.4516 2.4516 1.4671 1.4671 1.0242 3.4091 3.4091 2.7097 2.7097 2.1618 2.1618 2.0983 2.0983
H9 3.8514 4.8777 4.1519 3.3459 3.3459 2.0495 2.0495 1.0242 4.1922 4.1922 3.6213 3.6213 2.4739 2.4739 2.3533 2.3533
H10 2.1885 2.5523 2.4832 1.1042 3.4946 3.9071 2.1743 3.4091 4.1922 4.3441 1.7817 3.8456 4.1316 2.4709 4.9544 2.5252
H11 2.1885 2.5523 2.4832 3.4946 1.1042 2.1743 3.9071 3.4091 4.1922 4.3441 3.8456 1.7817 2.4709 4.1316 2.5252 4.9544
H12 2.1750 2.5023 3.0822 1.1050 2.8261 3.3374 2.1570 2.7097 3.6213 1.7817 3.8456 2.6736 4.0248 3.0741 4.1600 2.4745
H13 2.1750 2.5023 3.0822 2.8261 1.1050 2.1570 3.3374 2.7097 3.6213 3.8456 1.7817 2.6736 3.0741 4.0248 2.4745 4.1600
H14 2.8041 3.8182 2.6342 3.3291 2.1668 1.1190 2.7158 2.1618 2.4739 4.1316 2.4709 4.0248 3.0741 2.5242 1.7884 3.7089
H15 2.8041 3.8182 2.6342 2.1668 3.3291 2.7158 1.1190 2.1618 2.4739 2.4709 4.1316 3.0741 4.0248 2.5242 3.7089 1.7884
H16 3.4877 4.3386 3.8237 3.9170 2.1814 1.1040 3.3712 2.0983 2.3533 4.9544 2.5252 4.1600 2.4745 1.7884 3.7089 4.1825
H17 3.4877 4.3386 3.8237 2.1814 3.9170 3.3712 1.1040 2.0983 2.3533 2.5252 4.9544 2.4745 4.1600 3.7089 1.7884 4.1825
Maximum atom distance is 4.9544Å between atoms H10 and H16.
picture of Piperidine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 C7 110.449 C1 C5 C6 110.449
C4 C1 C5 110.707 C4 C7 N8 109.484
C5 C6 N8 109.484 C6 N8 C7 111.534
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 H10 110.773 C1 C4 H12 109.669
C1 C5 H11 110.773 C1 C5 H13 109.669
H2 C1 H3 106.559 H2 C1 C4 110.752
H2 C1 C5 110.752 H3 C1 C4 108.976
H3 C1 C5 108.976 C4 C7 H15 108.448
C4 C7 H17 110.445 C5 C6 H14 108.448
C5 C6 H16 110.445 C6 C5 H11 109.880
C6 C5 H13 108.487 C6 N8 H9 109.421
C7 C4 H10 109.880 C7 C4 H12 108.487
C7 N8 H9 109.421 N8 C6 H14 112.739
N8 C6 H16 108.578 N8 C7 H15 112.739
N8 C7 H17 108.578 H10 C4 H12 107.507
H11 C5 H13 107.507 H14 C6 H16 107.126
H15 C7 H17 107.126

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.